CID 11101070

1,4-naphthalenedione, 2-chloro-3-[cis-4-(4-chlorophenyl)cyclohexyl]-

Structural Information

Molecular Formula
C22H18Cl2O2
SMILES
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C(=O)C4=CC=CC=C4C3=O)Cl
InChI
InChI=1S/C22H18Cl2O2/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)22(26)18-4-2-1-3-17(18)21(19)25/h1-4,9-13,15H,5-8H2
InChIKey
QUUMPHYEOKHOOW-UHFFFAOYSA-N
Compound name
2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

384.0684 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.07568 189.3
[M+Na]+ 407.05762 198.1
[M-H]- 383.06112 198.4
[M+NH4]+ 402.10222 203.2
[M+K]+ 423.03156 189.7
[M+H-H2O]+ 367.06566 181.1
[M+HCOO]- 429.06660 197.3
[M+CH3COO]- 443.08225 199.0
[M+Na-2H]- 405.04307 188.7
[M]+ 384.06785 189.1
[M]- 384.06895 189.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe